Lorenzo Paulatto wrote: > starting charge 261.71475, renormalised to 264.00000 > Where has those 2.3 electrons gone?
this is not necessarily an indication of a problem. One missing electron comes from the required charge state (the neutral system has 263 electrons); the remaining 1.3 electron difference could well be due to the finite cutoff. Atomic charges and wavefunctions are normalized, but when you project over a finite PW basis set, you lose some normalization. Also note that the atomic charge is typically the charge of the electronic configuration used in pseudopotential generation, not necessarily a neutral state. P. -- Paolo Giannozzi, Democritos and University of Udine, Italy
